REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1cs9_7_A DATA FIRST_RESID 1 DATA SEQUENCE CGGIRGERA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 1 C C 0.000 174.990 174.990 -0.000 0.000 1.270 1 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 1 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 2 G N 3.628 112.428 108.800 -0.000 0.000 2.648 2 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.217 2 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.217 2 G C -0.295 174.605 174.900 -0.000 0.000 1.386 2 G CA 0.168 45.268 45.100 -0.000 0.000 0.920 2 G HN 0.545 8.835 8.290 -0.000 0.000 0.540 3 G N 0.402 109.202 108.800 -0.000 0.000 2.578 3 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.275 3 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.275 3 G C 0.707 175.607 174.900 -0.000 0.000 1.271 3 G CA 0.465 45.565 45.100 -0.000 0.000 0.941 3 G HN -0.079 8.211 8.290 -0.000 0.000 0.564 4 I N -3.474 117.096 120.570 -0.000 0.000 2.502 4 I HA -0.169 4.001 4.170 -0.000 0.000 0.258 4 I C -0.152 175.965 176.117 -0.000 0.000 1.172 4 I CA 1.506 62.806 61.300 -0.000 0.000 1.430 4 I CB -0.084 37.916 38.000 -0.000 0.000 1.086 4 I HN 0.149 8.359 8.210 -0.000 0.000 0.440 5 R N -1.304 119.196 120.500 -0.000 0.000 2.633 5 R HA 0.260 4.600 4.340 -0.000 0.000 0.255 5 R C -0.897 175.403 176.300 -0.000 0.000 1.106 5 R CA -0.633 55.467 56.100 -0.000 0.000 0.959 5 R CB 1.353 31.653 30.300 -0.000 0.000 1.259 5 R HN -0.829 7.338 8.270 -0.000 0.103 0.453 6 G N 2.904 111.704 108.800 -0.000 0.000 3.458 6 G HA2 -0.053 4.108 3.960 -0.000 0.000 0.256 6 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.256 6 G C -1.081 173.819 174.900 -0.000 0.000 0.938 6 G CA 0.098 45.198 45.100 -0.000 0.000 1.890 6 G HN 0.482 8.772 8.290 -0.000 0.000 0.639 7 E N 1.592 121.792 120.200 -0.000 0.000 2.428 7 E HA 0.047 4.397 4.350 -0.000 0.000 0.307 7 E C -2.111 174.489 176.600 -0.000 0.000 0.902 7 E CA 0.244 56.644 56.400 -0.000 0.000 0.799 7 E CB 2.036 31.736 29.700 -0.000 0.000 1.351 7 E HN -0.559 7.727 8.360 -0.000 0.074 0.392 8 R N 3.326 123.826 120.500 -0.000 0.000 2.985 8 R HA 0.432 4.772 4.340 -0.000 0.000 0.259 8 R C -1.113 175.187 176.300 -0.000 0.000 1.815 8 R CA -0.106 55.994 56.100 -0.000 0.000 1.278 8 R CB 0.540 30.840 30.300 -0.000 0.000 1.403 8 R HN 0.231 8.501 8.270 -0.000 0.000 0.534 9 A N 0.000 122.820 122.820 -0.000 0.000 2.254 9 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 9 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 9 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 9 A HN 0.000 8.295 8.150 -0.000 -0.145 0.486